(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride

C16H22ClNO — CID 6516835

IUPAC(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride
SMILESCN(C)CC1(C)CC/C(=C\c2ccccc2)C1=O.Cl
InChIInChI=1S/C16H21NO.ClH/c1-16(12-17(2)3)10-9-14(15(16)18)11-13-7-5-4-6-8-13;/h4-8,11H,9-10,12H2,1-3H3;1H/b14-11+;
InChIKeyGGBREVLCPVKKQB-JHGYPSGKSA-N
MW279.81 g/mol
LogP3.42
Rot. Bonds3

About (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride

(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride (PubChem CID 6516835) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride
PubChem CID6516835
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride
SMILESCN(C)CC1(C)CC/C(=C\c2ccccc2)C1=O.Cl
InChIInChI=1S/C16H21NO.ClH/c1-16(12-17(2)3)10-9-14(15(16)18)11-13-7-5-4-6-8-13;/h4-8,11H,9-10,12H2,1-3H3;1H/b14-11+;
InChIKeyGGBREVLCPVKKQB-JHGYPSGKSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride?
The IUPAC name of (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride (CID 6516835) is (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride.
What is the SMILES notation for (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride?
The canonical SMILES for (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride is CN(C)CC1(C)CC/C(=C\c2ccccc2)C1=O.Cl.
What is the InChIKey of (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride?
The InChIKey is GGBREVLCPVKKQB-JHGYPSGKSA-N. The full InChI is InChI=1S/C16H21NO.ClH/c1-16(12-17(2)3)10-9-14(15(16)18)11-13-7-5-4-6-8-13;/h4-8,11H,9-10,12H2,1-3H3;1H/b14-11+;.
What are the key properties of (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride?
(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride is sourced from PubChem (CID 6516835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).